N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide

C20H29N3O4S — CID 169422307

IUPACN-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2[C@H]3CN(S(=O)(=O)N(C)C)C[C@]34CC[C@H]2O4)cc1C
InChIInChI=1S/C20H29N3O4S/c1-13-5-6-15(9-14(13)2)19(24)21-10-16-17-11-23(28(25,26)22(3)4)12-20(17)8-7-18(16)27-20/h5-6,9,16-18H,7-8,10-12H2,1-4H3,(H,21,24)/t16-,17+,18+,20+/m0/s1
InChIKeyACUNYBMXFWIANB-JRBPQWBISA-N
MW407.54 g/mol
LogP1.32
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide

N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 169422307) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
PubChem CID169422307
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2[C@H]3CN(S(=O)(=O)N(C)C)C[C@]34CC[C@H]2O4)cc1C
InChIInChI=1S/C20H29N3O4S/c1-13-5-6-15(9-14(13)2)19(24)21-10-16-17-11-23(28(25,26)22(3)4)12-20(17)8-7-18(16)27-20/h5-6,9,16-18H,7-8,10-12H2,1-4H3,(H,21,24)/t16-,17+,18+,20+/m0/s1
InChIKeyACUNYBMXFWIANB-JRBPQWBISA-N
XLogP1.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
CID 155503191
N-[[(1S,5S,6R,7R)-3-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methoxy-4-methylbenzamide
CID 155508708
4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 154818591
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
2,2,3,3-tetramethyl-N-[[(1S,5S,6R,7R)-3-methylsulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropane-1-carboxamide
CID 155501296
2-methyl-N-[[(1S,5S,6R,7R)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500923
N-[[(1S,5S,6R,7R)-3-cyclopentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylthiophene-2-carboxamide
CID 155506452
N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide
CID 155495855
N-[[(1S,5S,6R,7R)-3-(2-aminopyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methylbenzamide
CID 155507632
N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155509374
N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid
CID 155940572
N-[[(1S,5S,6R,7R)-3-(3-ethoxypropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5,6-dimethylpyridine-3-carboxamide
CID 155498216

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide (CID 169422307) is N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC[C@H]2[C@H]3CN(S(=O)(=O)N(C)C)C[C@]34CC[C@H]2O4)cc1C.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is ACUNYBMXFWIANB-JRBPQWBISA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-13-5-6-15(9-14(13)2)19(24)21-10-16-17-11-23(28(25,26)22(3)4)12-20(17)8-7-18(16)27-20/h5-6,9,16-18H,7-8,10-12H2,1-4H3,(H,21,24)/t16-,17+,18+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide?
N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 407.54 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(dimethylsulfamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 169422307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).